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PUBCHEM-ZINC02383885

 MMsINC code: MMs02886330
Type: Neutral
Formula: C23H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC1CCCC1)C(O)=O
InChI:   InChI=1/C23H25NO4/c25-22(26)21(13-15-7-1-2-8-15)24-23(27)28-14-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,15,20-21H,1-2,7-8,13-14H2,(H,24,27)(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -6.5763  SlogP: 4.5586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603908  Sterimol/B1: 2.99748  Sterimol/B2: 4.45232  Sterimol/B3: 5.4242
  Sterimol/B4: 7.07485  Sterimol/L: 17.3929 
 
 Surface and Volume Properties
  Accessible surface: 670.654  Positive charged surface: 417.11  Negative charged surface: 243.812  Volume: 371.5
  Hydrophobic surface: 542.853  Hydrophilic surface: 127.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02886331
PUBCHEM-ZINC02383885